(4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen

C20H25F4N3O4 — CID 156710732

IUPAC(4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
SMILESCC1C(OCc2c(F)cccc2C(F)(F)F)CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1.[H][H]
InChIInChI=1S/C20H23F4N3O4.H2/c1-11-17(30-9-12-13(20(22,23)24)3-2-4-14(12)21)8-27(11)19(29)26-6-5-16-15(7-26)25-18(28)10-31-16;/h2-4,11,15-17H,5-10H2,1H3,(H,25,28);1H/t11?,15-,16+,17?;/m1./s1
InChIKeyFCWRQTJXBIMOHM-VBYSOSHSSA-N
MW447.43 g/mol
LogP2.39
Rot. Bonds3

About (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen

(4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen (PubChem CID 156710732) has the molecular formula C20H25F4N3O4 and a molecular weight of 447.43 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
PubChem CID156710732
Molecular FormulaC20H25F4N3O4
Molecular Weight447.43 g/mol
Exact Mass447.18
IUPAC Name(4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen
SMILESCC1C(OCc2c(F)cccc2C(F)(F)F)CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1.[H][H]
InChIInChI=1S/C20H23F4N3O4.H2/c1-11-17(30-9-12-13(20(22,23)24)3-2-4-14(12)21)8-27(11)19(29)26-6-5-16-15(7-26)25-18(28)10-31-16;/h2-4,11,15-17H,5-10H2,1H3,(H,25,28);1H/t11?,15-,16+,17?;/m1./s1
InChIKeyFCWRQTJXBIMOHM-VBYSOSHSSA-N
XLogP2.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen?
The IUPAC name of (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen (CID 156710732) is (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen.
What is the SMILES notation for (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen?
The canonical SMILES for (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen is CC1C(OCc2c(F)cccc2C(F)(F)F)CN1C(=O)N1CC[C@@H]2OCC(=O)N[C@@H]2C1.[H][H].
What is the InChIKey of (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen?
The InChIKey is FCWRQTJXBIMOHM-VBYSOSHSSA-N. The full InChI is InChI=1S/C20H23F4N3O4.H2/c1-11-17(30-9-12-13(20(22,23)24)3-2-4-14(12)21)8-27(11)19(29)26-6-5-16-15(7-26)25-18(28)10-31-16;/h2-4,11,15-17H,5-10H2,1H3,(H,25,28);1H/t11?,15-,16+,17?;/m1./s1.
What are the key properties of (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen?
(4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen has a molecular weight of 447.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2-methylazetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;molecular hydrogen is sourced from PubChem (CID 156710732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).